General Information of the Compound
Compound ID
CP0554663
Compound Name
N-[[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]methyl]furan-2-carboxamide
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Structure
Formula
C18H20N2O3
Molecular Weight
312.369
Canonical SMILES
CC(C)C(=O)N1CCc2cc(CNC(=O)c3ccco3)ccc12
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InChI
InChI=1S/C18H20N2O3/c1-12(2)18(22)20-8-7-14-10-13(5-6-15(14)20)11-19-17(21)16-4-3-9-23-16/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,19,21)
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InChIKey
FDHACLNPTJLGTC-UHFFFAOYSA-N
Physicochemical Property
logP
2.7547
Rotatable Bonds
4
Heavy Atom Count
23
Polar Areas
62.55
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
23

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 53093882
ChEMBL ID
CHEMBL4859345
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01557, Indoleamine 2,3-dioxygenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 92 nM
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